Detailed information for compound 1416718

Basic information

Technical information
  • TDR Targets ID: 1416718
  • Name: 5-(3,4-dimethylphenyl)-6-[(3-fluorophenyl)met hylsulfanyl]-1H-pyrazolo[4,3-e]pyrimidin-4-on e
  • MW: 380.439 | Formula: C20H17FN4OS
  • H donors: 1 H acceptors: 2 LogP: 4.33 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)CSc1nc2[nH]ncc2c(=O)n1c1ccc(c(c1)C)C
  • InChi: 1S/C20H17FN4OS/c1-12-6-7-16(8-13(12)2)25-19(26)17-10-22-24-18(17)23-20(25)27-11-14-4-3-5-15(21)9-14/h3-10H,11H2,1-2H3,(H,22,24)
  • InChiKey: GULGRFMVMBPJBW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-(3,4-dimethylphenyl)-6-[(3-fluorophenyl)methylthio]-1H-pyrazolo[4,3-e]pyrimidin-4-one
  • 5-(3,4-dimethylphenyl)-6-[(3-fluorobenzyl)thio]-1H-pyrazolo[4,3-e]pyrimidin-4-one
  • Oprea1_765673
  • K829-0363
  • NCGC00140687-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0322 0.3082 1
Schistosoma mansoni tar DNA-binding protein 0.0312 0.2984 0.439
Schistosoma mansoni isocitrate dehydrogenase 0.0024 0.0116 0.0171
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0195 0.1823 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0195 0.1823 1
Brugia malayi isocitrate dehydrogenase 0.0195 0.1823 0.178
Loa Loa (eye worm) apoptosis regulator protein 0.0054 0.0418 0.0306
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0195 0.1823 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0195 0.1823 0.2682
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0024 0.0116 0.0171
Brugia malayi latrophilin 2 splice variant baaae 0.0696 0.6798 0.6781
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0024 0.0116 0.0376
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0312 0.2984 0.2902
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0024 0.0116 0.5
Schistosoma mansoni hypothetical protein 0.0054 0.0418 0.0615
Brugia malayi RNA recognition motif domain containing protein 0.0312 0.2984 0.2947
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0322 0.3082 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0195 0.1823 1
Loa Loa (eye worm) hypothetical protein 0.0244 0.2305 0.2215
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0054 0.0418 0.1357
Schistosoma mansoni unc-13 (munc13) 0.0024 0.0116 0.0171
Entamoeba histolytica tartrate dehydrogenase, putative 0.0024 0.0116 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0195 0.1823 0.5915
Leishmania major hypothetical protein, conserved 0.0027 0.0148 0.0186
Loa Loa (eye worm) hypothetical protein 0.0027 0.0148 0.0032
Echinococcus multilocularis tar DNA binding protein 0.0312 0.2984 0.9684
Brugia malayi Probable isocitrate dehydrogenase 0.0024 0.0116 0.0063
Schistosoma mansoni tar DNA-binding protein 0.0312 0.2984 0.439
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0024 0.0116 0.5
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0054 0.0418 0.1357
Echinococcus multilocularis GPCR, family 2 0.0322 0.3082 1
Loa Loa (eye worm) hypothetical protein 0.0696 0.6798 0.676
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0024 0.0116 0.0376
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0024 0.0116 0.0063
Brugia malayi Latrophilin receptor protein 2 0.0322 0.3082 0.3045
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0322 0.3082 0.3045
Brugia malayi Isocitrate dehydrogenase 0.0195 0.1823 0.178
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0054 0.0418 0.1357
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0054 0.0418 0.0615
Toxoplasma gondii isocitrate dehydrogenase 0.0195 0.1823 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0322 0.3082 1
Brugia malayi RNA binding protein 0.0312 0.2984 0.2947
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0195 0.1823 0.5915
Loa Loa (eye worm) latrophilin receptor protein 2 0.0322 0.3082 0.3001
Schistosoma mansoni hypothetical protein 0.0054 0.0418 0.0615
Schistosoma mansoni apoptosis regulator bax 0.0054 0.0418 0.0615
Toxoplasma gondii isocitrate dehydrogenase 0.0195 0.1823 1
Brugia malayi N-terminal motif family protein 0.0178 0.1647 0.1602
Schistosoma mansoni hypothetical protein 0.0054 0.0418 0.0615
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0322 0.3082 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0195 0.1823 0.5915
Loa Loa (eye worm) hypothetical protein 0.0322 0.3082 0.3001
Brugia malayi photoreceptor-specific nuclear receptor 0.0244 0.2305 0.2264
Loa Loa (eye worm) RNA binding protein 0.0312 0.2984 0.2902
Schistosoma mansoni tar DNA-binding protein 0.0312 0.2984 0.439
Schistosoma mansoni hypothetical protein 0.0322 0.3082 0.4534
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0178 0.1647 0.5
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0024 0.0116 0.0376
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0195 0.1823 1
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0024 0.0116 0.0063
Brugia malayi TAR-binding protein 0.0312 0.2984 0.2947
Echinococcus granulosus tar DNA binding protein 0.0312 0.2984 0.9684
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0054 0.0418 0.1357
Schistosoma mansoni tar DNA-binding protein 0.0312 0.2984 0.439
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1018 1 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0418 0.0306
Brugia malayi hypothetical protein 0.0027 0.0148 0.0095
Loa Loa (eye worm) TAR-binding protein 0.0312 0.2984 0.2902
Schistosoma mansoni tar DNA-binding protein 0.0312 0.2984 0.439
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0195 0.1823 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0195 0.1823 0.1727
Schistosoma mansoni hypothetical protein 0.0322 0.3082 0.4534
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0024 0.0116 0.0063
Brugia malayi Probable isocitrate dehydrogenase 0.0024 0.0116 0.0063
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0024 0.0116 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.1018 1 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0195 0.1823 1
Schistosoma mansoni hypothetical protein 0.0696 0.6798 1
Loa Loa (eye worm) hypothetical protein 0.1018 1 1
Loa Loa (eye worm) hypothetical protein 0.0178 0.1647 0.1549
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0195 0.1823 0.5915
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0195 0.1823 1
Schistosoma mansoni hypothetical protein 0.0322 0.3082 0.4534
Schistosoma mansoni hypothetical protein 0.0322 0.3082 0.4534
Echinococcus granulosus GPCR family 2 0.0322 0.3082 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0195 0.1823 0.5915
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0024 0.0116 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0195 0.1823 0.5915
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0054 0.0418 0.0368
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0024 0.0116 0.0376

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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